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- W2069453836 abstract "Using explicitly-correlated coupled-cluster theory with single and double excitations, the intermolecular distances and interaction energies of the T-shaped imidazole⋯benzene and pyrrole⋯benzene complexes have been computed in a large augmented correlation-consistent quadruple-zeta basis set, adding also corrections for connected triple excitations and remaining basis-set-superposition errors. The results of these computations are used to assess other methods such as Møller–Plesset perturbation theory (MP2), spin-component-scaled MP2 theory, dispersion-weighted MP2 theory, interference-corrected explicitly-correlated MP2 theory, dispersion-corrected double-hybrid density-functional theory (DFT), DFT-based symmetry-adapted perturbation theory, the random-phase approximation, explicitly-correlated ring-coupled-cluster-doubles theory, and double-hybrid DFT with a correlation energy computed in the random-phase approximation." @default.
- W2069453836 created "2016-06-24" @default.
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- W2069453836 date "2014-09-01" @default.
- W2069453836 modified "2023-09-23" @default.
- W2069453836 title "Accurate computations of the structures and binding energies of the imidazole<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si45.gif overflow=scroll><mml:mrow><mml:mo>⋯</mml:mo></mml:mrow></mml:math>benzene and pyrrole<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si46.gif overflow=scroll><mml:mrow><mml:mo>⋯</mml:mo></mml:mrow></mml:math>benzene complexes" @default.
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- W2069453836 doi "https://doi.org/10.1016/j.chemphys.2014.05.023" @default.
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